8-(aminomethyl)-2-N-(3-fluoro-5-methylphenyl)-4-N-[(1R)-1-thiophen-2-ylethyl]quinazoline-2,4-diamine

C22H22FN5S — CID 142474327

IUPAC8-(aminomethyl)-2-N-(3-fluoro-5-methylphenyl)-4-N-[(1R)-1-thiophen-2-ylethyl]quinazoline-2,4-diamine
SMILESCc1cc(F)cc(Nc2nc(N[C@H](C)c3cccs3)c3cccc(CN)c3n2)c1
InChIInChI=1S/C22H22FN5S/c1-13-9-16(23)11-17(10-13)26-22-27-20-15(12-24)5-3-6-18(20)21(28-22)25-14(2)19-7-4-8-29-19/h3-11,14H,12,24H2,1-2H3,(H2,25,26,27,28)/t14-/m1/s1
InChIKeyZXUAYFFNYHXOAG-CQSZACIVSA-N
MW407.52 g/mol
LogP5.51
Rot. Bonds6

About 8-(aminomethyl)-2-N-(3-fluoro-5-methylphenyl)-4-N-[(1R)-1-thiophen-2-ylethyl]quinazoline-2,4-diamine

8-(aminomethyl)-2-N-(3-fluoro-5-methylphenyl)-4-N-[(1R)-1-thiophen-2-ylethyl]quinazoline-2,4-diamine (PubChem CID 142474327) has the molecular formula C22H22FN5S and a molecular weight of 407.52 g/mol. Its IUPAC name is 8-(aminomethyl)-2-N-(3-fluoro-5-methylphenyl)-4-N-[(1R)-1-thiophen-2-ylethyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name8-(aminomethyl)-2-N-(3-fluoro-5-methylphenyl)-4-N-[(1R)-1-thiophen-2-ylethyl]quinazoline-2,4-diamine
PubChem CID142474327
Molecular FormulaC22H22FN5S
Molecular Weight407.52 g/mol
Exact Mass407.16
IUPAC Name8-(aminomethyl)-2-N-(3-fluoro-5-methylphenyl)-4-N-[(1R)-1-thiophen-2-ylethyl]quinazoline-2,4-diamine
SMILESCc1cc(F)cc(Nc2nc(N[C@H](C)c3cccs3)c3cccc(CN)c3n2)c1
InChIInChI=1S/C22H22FN5S/c1-13-9-16(23)11-17(10-13)26-22-27-20-15(12-24)5-3-6-18(20)21(28-22)25-14(2)19-7-4-8-29-19/h3-11,14H,12,24H2,1-2H3,(H2,25,26,27,28)/t14-/m1/s1
InChIKeyZXUAYFFNYHXOAG-CQSZACIVSA-N
XLogP5.51
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.52
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(aminomethyl)-2-N-(3-fluoro-5-methylphenyl)-4-N-[(1R)-1-thiophen-2-ylethyl]quinazoline-2,4-diamine?
The IUPAC name of 8-(aminomethyl)-2-N-(3-fluoro-5-methylphenyl)-4-N-[(1R)-1-thiophen-2-ylethyl]quinazoline-2,4-diamine (CID 142474327) is 8-(aminomethyl)-2-N-(3-fluoro-5-methylphenyl)-4-N-[(1R)-1-thiophen-2-ylethyl]quinazoline-2,4-diamine.
What is the SMILES notation for 8-(aminomethyl)-2-N-(3-fluoro-5-methylphenyl)-4-N-[(1R)-1-thiophen-2-ylethyl]quinazoline-2,4-diamine?
The canonical SMILES for 8-(aminomethyl)-2-N-(3-fluoro-5-methylphenyl)-4-N-[(1R)-1-thiophen-2-ylethyl]quinazoline-2,4-diamine is Cc1cc(F)cc(Nc2nc(N[C@H](C)c3cccs3)c3cccc(CN)c3n2)c1.
What is the InChIKey of 8-(aminomethyl)-2-N-(3-fluoro-5-methylphenyl)-4-N-[(1R)-1-thiophen-2-ylethyl]quinazoline-2,4-diamine?
The InChIKey is ZXUAYFFNYHXOAG-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22FN5S/c1-13-9-16(23)11-17(10-13)26-22-27-20-15(12-24)5-3-6-18(20)21(28-22)25-14(2)19-7-4-8-29-19/h3-11,14H,12,24H2,1-2H3,(H2,25,26,27,28)/t14-/m1/s1.
What are the key properties of 8-(aminomethyl)-2-N-(3-fluoro-5-methylphenyl)-4-N-[(1R)-1-thiophen-2-ylethyl]quinazoline-2,4-diamine?
8-(aminomethyl)-2-N-(3-fluoro-5-methylphenyl)-4-N-[(1R)-1-thiophen-2-ylethyl]quinazoline-2,4-diamine has a molecular weight of 407.52 g/mol, XLogP of 5.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(aminomethyl)-2-N-(3-fluoro-5-methylphenyl)-4-N-[(1R)-1-thiophen-2-ylethyl]quinazoline-2,4-diamine is sourced from PubChem (CID 142474327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).